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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
124014
Molecular Scaffold
diw@@@`Tie_JInFZjfdJL`@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
C1N[C@@H]2c3ccnn3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-2-8-9-4(1)6-5(9)3-7-6/h1-2,5-7H,3H2/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LZYIXNZMVUTKAK-WDSKDSINSA-N